PMID- 34086473
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210617
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 125
IP  - 23
DP  - 2021 Jun 17
TI  - Gauge Dependence of the S̃ Molecular Orbital Space Decomposition of Optical 
      Rotation.
PG  - 4976-4985
LID - 10.1021/acs.jpca.1c01653 [doi]
AB  - The measurement of optical rotation (OR) is a foundational technique for the 
      detection and characterization of chiral molecules, but it is poorly understood 
      how the observed property relates to the structure of the molecule. Over the 
      years, several schemes have been developed to decompose the OR into more 
      chemically intuitive contributions. In this paper, we introduce two alternative 
      formulations of our previously developed S̃ molecular orbital space 
      decomposition. These new expressions use the modified velocity gauge-magnetic 
      (MVG-M) and -electric (MVG-E) definitions of OR, rather than the length 
      gauge-magnetic (LG-M) definition used in the original paper. Comparing these 
      formulations across a small set of previously studied chiral molecules, we find 
      that these different definitions produce consistent physical interpretations of 
      the OR. These results demonstrate that the S̃ methodology for investigations of 
      structure-property relationships in chiral molecules is insensitive to the choice 
      of gauge.
FAU - Balduf, Ty
AU  - Balduf T
AD  - Department of Chemistry, University of Kansas, 1567 Irving Hill Road, Lawrence, 
      Kansas 66045, United States.
FAU - Caricato, Marco
AU  - Caricato M
AUID- ORCID: 0000-0001-7830-0562
AD  - Department of Chemistry, University of Kansas, 1567 Irving Hill Road, Lawrence, 
      Kansas 66045, United States.
LA  - eng
PT  - Journal Article
DEP - 20210604
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
SB  - IM
EDAT- 2021/06/05 06:00
MHDA- 2021/06/05 06:01
CRDT- 2021/06/04 17:15
PHST- 2021/06/05 06:00 [pubmed]
PHST- 2021/06/05 06:01 [medline]
PHST- 2021/06/04 17:15 [entrez]
AID - 10.1021/acs.jpca.1c01653 [doi]
PST - ppublish
SO  - J Phys Chem A. 2021 Jun 17;125(23):4976-4985. doi: 10.1021/acs.jpca.1c01653. Epub 
      2021 Jun 4.